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使用同步子高分辨率粉末X射线衍射来确定由两个活性成分组成的新型共晶体的结构

Mathieu Guerain¹, Natalia T Correia¹, Luisa Roca-Paixão¹

¹Université de Lille, CNRS, INRAE, Centrale Lille, UMR 8207-UMET-Unité Matériaux et Transformations, F-59000 Lille, France.

Acta crystallographica. Section C, Structural chemistry

|January 28, 2024

概括

研究人员使用粉末X射线衍射确定了一种新型卡巴马泽-S-纳普罗森共晶的晶体结构. 这项研究提供了对这种新型药用共晶体的详细结构见解.

科学领域:

晶体学晶体学是指结晶学.
材料科学材料科学材料科学
制药科学制药科学

背景情况:

共同晶体是两个或两个以上中性分子的固体形式,通过非共价相互作用保持在一起.
卡巴马泽平和S-纳普罗森是具有独特治疗用途的活性药物成分.
晶形成可以改变物理化学性质,例如溶解性和生物可用性.

研究的目的:

为了确定一个新的1:1碳胺和S-纳普罗的共晶的晶体结构.
描述共晶体内的结构特征和分子间相互作用.
为了解这种共晶体的固态特性提供了基础.

主要方法:

在CRISTAL光线上的粉末X射线衍射 (PXRD) 数据收集,同步仪SOLEIL.
使用蒙特卡洛模拟回火的晶体结构溶液.
通过瑞特维尔德分析进行结构改进.
使用密度函数理论 (DFT) 计算的原子定位.

主要成果:

1:1的卡巴马泽-S-纳普罗森共晶体的晶体结构已成功解决.
结晶对称性被确定为与空间组P2₁2₁2₁的正方体.
获得了精确的格子参数:a = 33.5486 ((9) Å,b = 26.4223 ((6) Å,c = 5.3651 ((10) Å,V = 4755.83 ((19) Å3.

结论:

这项研究成功地阐明了卡巴马泽-S-纳普罗森共晶体的晶体结构.
详细的结构信息对于理解其固态行为至关重要.
这项工作有助于制药共晶研究和开发领域.

关键词:

在这里,我们可以使用API API API.在PXRD中,PXRD是PXRD.卡巴马西平是一种碳化合物.协同晶体协同晶体是一个晶体结构晶体结构液体辅助研磨方式液体辅助研磨纳普罗素 (naproxen) 是一种药物.粉末衍射衍射的方法

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